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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: HF/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 2A"
1 2 no CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-132.488155
Energy at 298.15K-132.492423
HF Energy-132.488155
Nuclear repulsion energy64.811930
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3701 3370 0.69      
2 A' 3411 3106 6.60      
3 A' 3301 3006 7.44      
4 A' 3253 2962 32.54      
5 A' 1613 1468 12.63      
6 A' 1542 1404 10.50      
7 A' 1420 1293 21.50      
8 A' 1262 1149 14.61      
9 A' 1172 1067 20.47      
10 A' 1051 957 3.84      
11 A' 512 466 12.14      
12 A" 1052 958 1.59      
13 A" 829 755 19.34      
14 A" 712 648 103.44      
15 A" 558 508 10.04      

Unscaled Zero Point Vibrational Energy (zpe) 12692.7 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 11558.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/aug-cc-pVDZ
ABC
2.09870 0.36434 0.31045

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
C2 1.160 -0.364 0.000
N3 -1.196 -0.148 0.000
H4 0.109 1.501 0.000
H5 2.139 0.091 0.000
H6 1.082 -1.442 0.000
H7 -1.918 0.556 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39921.32311.08782.16372.15211.9227
C21.39922.36562.14091.07981.08013.2123
N31.32312.36562.10233.34322.62001.0084
H41.08782.14092.10232.47143.09942.2358
H52.16371.07983.34322.47141.86174.0831
H62.15211.08012.62003.09941.86173.6045
H71.92273.21231.00842.23584.08313.6045

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.028 C1 C2 H6 119.908
C1 N3 H7 110.380 C2 C1 N3 120.647
C2 C1 H4 118.279 N3 C1 H4 121.074
H5 C2 H6 119.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.800      
2 C 0.406      
3 N -0.516      
4 H -0.293      
5 H -0.218      
6 H -0.218      
7 H 0.039      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.877 1.686 0.000 1.901
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.053 -2.924 0.000
y -2.924 -18.024 0.000
z 0.000 0.000 -20.676
Traceless
 xyz
x 2.297 -2.924 0.000
y -2.924 0.841 0.000
z 0.000 0.000 -3.138
Polar
3z2-r2-6.275
x2-y20.971
xy-2.924
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.476 -0.239 0.000
y -0.239 4.585 0.000
z 0.000 0.000 3.616


<r2> (average value of r2) Å2
<r2> 45.772
(<r2>)1/2 6.766

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-132.487275
Energy at 298.15K-132.491547
HF Energy-132.487275
Nuclear repulsion energy64.851782
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3667 3339 0.52      
2 A' 3396 3093 10.99      
3 A' 3301 3006 14.82      
4 A' 3287 2993 10.06      
5 A' 1603 1460 5.68      
6 A' 1543 1405 2.09      
7 A' 1419 1292 45.56      
8 A' 1266 1152 4.30      
9 A' 1192 1085 32.17      
10 A' 1037 945 1.21      
11 A' 519 473 9.84      
12 A" 1088 990 59.96      
13 A" 827 753 66.27      
14 A" 718 654 9.58      
15 A" 545 496 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 12703.2 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 11567.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/aug-cc-pVDZ
ABC
1.94402 0.36930 0.31034

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.456 0.000
C2 1.131 -0.370 0.000
N3 -1.258 0.045 0.000
H4 0.148 1.531 0.000
H5 2.126 0.051 0.000
H6 1.034 -1.447 0.000
H7 -1.291 -0.966 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40081.32351.08452.16432.16611.9209
C21.40082.42492.13971.07991.08192.4950
N31.32352.42492.04573.38382.73431.0110
H41.08452.13972.04572.47013.10672.8817
H52.16431.07993.38382.47011.85413.5654
H62.16611.08192.73433.10671.85412.3744
H71.92092.49501.01102.88173.56542.3744

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.940 C1 C2 H6 120.953
C1 N3 H7 110.025 C2 C1 N3 125.742
C2 C1 H4 118.285 N3 C1 H4 115.972
H5 C2 H6 118.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.687      
2 C 0.542      
3 N -0.503      
4 H -0.215      
5 H -0.236      
6 H -0.287      
7 H 0.013      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.044 -1.046 0.000 2.296
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.230 2.217 0.000
y 2.217 -16.336 0.000
z 0.000 0.000 -20.658
Traceless
 xyz
x -2.733 2.217 0.000
y 2.217 4.608 0.000
z 0.000 0.000 -1.875
Polar
3z2-r2-3.751
x2-y2-4.894
xy2.217
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.259 -0.134 0.000
y -0.134 4.654 0.000
z 0.000 0.000 3.641


<r2> (average value of r2) Å2
<r2> 45.611
(<r2>)1/2 6.754